Cannabis Compound Database: Showing structure for CDB005508 (2-(Pyrazin-2-yl)ethanamine)

3152487
  -OEChem-12282221093D

18 18  0     0  0  0  0  0  0999 V2000
   -3.7857    0.0252    0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -1.2116   -0.1686 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    1.1888    0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720    0.0073   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    0.0361    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -0.0097   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    1.1693   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.1921    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.0132    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    0.8684   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031   -0.8846   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.9306    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -0.8326    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    2.1404   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    0.8444   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    0.1055    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.1574    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    0.0015    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3152487

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
6
8
2
7
12
3
5
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.99
14 0.15
15 0.36
16 0.36
17 0.15
18 0.15
2 -0.62
3 -0.62
4 0.14
5 0.27
6 0.17
7 0.16
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
1 3 acceptor
6 2 3 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00301A6700000001

> <PUBCHEM_MMFF94_ENERGY>
14.4985

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409730659748777717
10857977 72 17531245084408241373
11062470 55 14273456989566879327
14325111 11 18411982498565308749
20201158 50 18186520981995813299
20871998 22 17983299222923848854
21040471 1 18195241342059968860
23235685 24 18410570729851239824
29004967 10 18260265222475373384

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
4.5
1.19
0.72
3.74
0.01
0.02
-0.09
-0.85
-0.75
0.01
0.15
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.532

> <PUBCHEM_SHAPE_VOLUME>
98.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005508 (2-(Pyrazin-2-yl)ethanamine)

Structure for CDB005508 (2-(Pyrazin-2-yl)ethanamine)